REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kfy_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 E N 0.686 120.863 120.200 -0.039 0.000 2.621 2 E HA 0.533 4.883 4.350 -0.001 0.000 0.263 2 E C -0.911 175.644 176.600 -0.076 0.000 1.033 2 E CA -0.042 56.331 56.400 -0.045 0.000 0.778 2 E CB 0.471 30.150 29.700 -0.036 0.000 1.426 2 E HN 0.598 nan 8.360 nan 0.000 0.394 3 M N 2.320 121.866 119.600 -0.089 0.000 2.240 3 M HA 0.242 4.721 4.480 -0.001 0.000 0.333 3 M C 0.448 176.640 176.300 -0.180 0.000 1.110 3 M CA 0.128 55.336 55.300 -0.153 0.000 1.173 3 M CB 0.693 33.210 32.600 -0.139 0.000 1.458 3 M HN 0.160 nan 8.290 nan 0.000 0.458 4 K N 1.480 121.678 120.400 -0.336 0.000 2.102 4 K HA 0.297 4.616 4.320 -0.001 0.000 0.244 4 K C -0.843 175.659 176.600 -0.164 0.000 1.021 4 K CA -0.442 55.663 56.287 -0.305 0.000 0.913 4 K CB 0.548 32.742 32.500 -0.509 0.000 1.062 4 K HN 0.481 nan 8.250 nan 0.000 0.485 5 N N 0.268 119.027 118.700 0.098 0.000 2.269 5 N HA 0.461 5.200 4.740 -0.001 0.000 0.304 5 N C -1.874 173.834 175.510 0.330 0.000 1.072 5 N CA -0.685 52.493 53.050 0.213 0.000 0.802 5 N CB 1.313 39.860 38.487 0.100 0.000 1.348 5 N HN 0.193 nan 8.380 nan 0.000 0.484 6 L N 1.191 122.546 121.223 0.220 0.000 2.376 6 L HA 0.429 4.768 4.340 -0.001 0.000 0.275 6 L C -0.595 176.301 176.870 0.043 0.000 0.987 6 L CA -0.671 54.197 54.840 0.046 0.000 0.828 6 L CB 1.373 43.271 42.059 -0.267 0.000 1.249 6 L HN 0.443 nan 8.230 nan 0.000 0.409 7 K N 6.093 126.534 120.400 0.070 0.000 2.278 7 K HA 0.354 4.674 4.320 -0.001 0.000 0.289 7 K C -0.792 175.860 176.600 0.087 0.000 1.080 7 K CA -0.073 56.281 56.287 0.111 0.000 0.934 7 K CB -0.025 32.562 32.500 0.144 0.000 1.093 7 K HN 0.641 nan 8.250 nan 0.000 0.459 8 I N 3.477 124.080 120.570 0.054 0.000 2.365 8 I HA 0.110 4.279 4.170 -0.001 0.000 0.291 8 I C 0.347 176.388 176.117 -0.126 0.000 1.004 8 I CA -0.448 60.836 61.300 -0.027 0.000 1.311 8 I CB 1.411 39.392 38.000 -0.032 0.000 1.401 8 I HN 0.593 nan 8.210 nan 0.000 0.491 9 E N 6.490 126.516 120.200 -0.290 0.000 2.115 9 E HA 0.396 4.746 4.350 -0.001 0.000 0.282 9 E C -1.513 174.859 176.600 -0.380 0.000 0.987 9 E CA -0.494 55.501 56.400 -0.674 0.000 0.797 9 E CB 1.368 30.590 29.700 -0.797 0.000 1.086 9 E HN 0.333 nan 8.360 nan 0.000 0.397 10 V N 4.774 124.516 119.914 -0.288 0.000 2.459 10 V HA 0.195 4.314 4.120 -0.001 0.000 0.295 10 V C 0.037 176.052 176.094 -0.132 0.000 1.029 10 V CA -0.908 61.325 62.300 -0.112 0.000 0.874 10 V CB 1.857 33.718 31.823 0.064 0.000 0.985 10 V HN 0.484 nan 8.190 nan 0.000 0.438 11 V N 6.635 126.487 119.914 -0.102 0.000 2.352 11 V HA 0.273 4.392 4.120 -0.001 0.000 0.253 11 V C 0.720 176.789 176.094 -0.042 0.000 1.083 11 V CA -0.220 62.030 62.300 -0.083 0.000 0.993 11 V CB -0.308 31.488 31.823 -0.044 0.000 1.111 11 V HN 0.749 nan 8.190 nan 0.000 0.490 12 R N 3.578 124.001 120.500 -0.129 0.000 2.532 12 R HA 0.579 4.918 4.340 -0.001 0.000 0.272 12 R C -1.111 175.236 176.300 0.077 0.000 1.032 12 R CA -0.703 55.352 56.100 -0.075 0.000 1.089 12 R CB 1.606 31.809 30.300 -0.161 0.000 1.098 12 R HN 0.598 nan 8.270 nan 0.000 0.526 13 Y N 1.179 121.507 120.300 0.047 0.000 2.299 13 Y HA 0.186 4.735 4.550 -0.001 0.000 0.318 13 Y C -1.759 174.212 175.900 0.118 0.000 1.205 13 Y CA -1.105 57.079 58.100 0.140 0.000 1.106 13 Y CB 1.249 39.773 38.460 0.105 0.000 1.246 13 Y HN 0.556 nan 8.280 nan 0.000 0.415 14 N N 8.309 126.786 118.700 -0.371 0.000 2.476 14 N HA 0.437 5.176 4.740 -0.001 0.000 0.257 14 N C -2.332 172.811 175.510 -0.612 0.000 0.970 14 N CA -2.652 50.170 53.050 -0.380 0.000 0.938 14 N CB 2.060 40.475 38.487 -0.121 0.000 1.144 14 N HN 0.412 nan 8.380 nan 0.000 0.500 15 P HA -0.005 nan 4.420 nan 0.000 0.244 15 P C -0.189 177.018 177.300 -0.155 0.000 1.211 15 P CA 0.904 63.775 63.100 -0.382 0.000 0.760 15 P CB 0.394 31.990 31.700 -0.172 0.000 0.961 16 E N -1.381 118.732 120.200 -0.144 0.000 2.511 16 E HA 0.100 4.449 4.350 -0.001 0.000 0.209 16 E C 1.200 177.765 176.600 -0.058 0.000 0.986 16 E CA -0.000 56.356 56.400 -0.072 0.000 0.974 16 E CB 0.728 30.394 29.700 -0.057 0.000 1.030 16 E HN 0.058 nan 8.360 nan 0.000 0.490 17 V N 0.221 120.088 119.914 -0.079 0.000 3.165 17 V HA 0.053 4.172 4.120 -0.001 0.000 0.231 17 V C -0.231 175.833 176.094 -0.050 0.000 1.365 17 V CA 0.137 62.406 62.300 -0.051 0.000 1.286 17 V CB 0.689 32.488 31.823 -0.040 0.000 1.081 17 V HN 0.041 nan 8.190 nan 0.000 0.477 18 D N 1.332 121.690 120.400 -0.069 0.000 2.225 18 D HA 0.329 4.968 4.640 -0.001 0.000 0.249 18 D C 1.181 177.545 176.300 0.107 0.000 1.052 18 D CA 0.706 54.703 54.000 -0.004 0.000 0.909 18 D CB 2.045 42.880 40.800 0.058 0.000 1.186 18 D HN 0.364 nan 8.370 nan 0.000 0.431 19 T N -1.451 113.175 114.554 0.120 0.000 3.035 19 T HA 0.365 4.714 4.350 -0.001 0.000 0.259 19 T C 0.578 175.407 174.700 0.215 0.000 1.078 19 T CA 0.204 62.389 62.100 0.142 0.000 1.132 19 T CB 0.313 69.224 68.868 0.071 0.000 0.900 19 T HN 0.468 nan 8.240 nan 0.000 0.480 20 A N 1.821 124.779 122.820 0.231 0.000 2.574 20 A HA 0.719 5.039 4.320 -0.001 0.000 0.297 20 A C -3.016 174.734 177.584 0.277 0.000 1.062 20 A CA -1.888 50.244 52.037 0.158 0.000 0.686 20 A CB 1.076 20.113 19.000 0.062 0.000 1.285 20 A HN 0.156 nan 8.150 nan 0.000 0.403 21 P HA 0.277 nan 4.420 nan 0.000 0.268 21 P C -0.864 176.627 177.300 0.318 0.000 1.208 21 P CA 0.713 64.001 63.100 0.313 0.000 0.777 21 P CB 0.155 31.881 31.700 0.043 0.000 0.875 22 H N -2.444 116.700 119.070 0.123 0.000 2.928 22 H HA 0.631 5.186 4.556 -0.001 0.000 0.371 22 H C -0.850 174.517 175.328 0.064 0.000 1.186 22 H CA -1.147 54.954 56.048 0.088 0.000 1.134 22 H CB 0.905 30.725 29.762 0.096 0.000 1.824 22 H HN 0.130 nan 8.280 nan 0.000 0.554 23 S N 0.532 116.253 115.700 0.035 0.000 2.525 23 S HA 0.651 5.121 4.470 -0.001 0.000 0.278 23 S C -0.389 174.155 174.600 -0.093 0.000 1.234 23 S CA -0.346 57.796 58.200 -0.096 0.000 1.058 23 S CB 1.067 64.233 63.200 -0.057 0.000 0.983 23 S HN 0.815 nan 8.310 nan 0.000 0.495 24 A N 2.674 125.328 122.820 -0.278 0.000 2.371 24 A HA 0.818 5.138 4.320 -0.001 0.000 0.311 24 A C -1.198 175.960 177.584 -0.710 0.000 1.068 24 A CA -0.637 51.220 52.037 -0.301 0.000 0.744 24 A CB 0.555 19.449 19.000 -0.176 0.000 1.239 24 A HN 0.603 nan 8.150 nan 0.000 0.435 25 F N 0.806 120.351 119.950 -0.675 0.000 2.450 25 F HA 0.695 5.221 4.527 -0.001 0.000 0.332 25 F C -0.536 174.759 175.800 -0.841 0.000 1.093 25 F CA -0.326 57.339 58.000 -0.557 0.000 1.003 25 F CB 1.515 40.366 39.000 -0.248 0.000 1.151 25 F HN 0.487 nan 8.300 nan 0.000 0.474 26 Y N 0.352 120.738 120.300 0.144 0.000 2.470 26 Y HA 0.358 4.908 4.550 -0.001 0.000 0.341 26 Y C -0.380 175.586 175.900 0.111 0.000 1.021 26 Y CA -1.318 56.854 58.100 0.120 0.000 1.025 26 Y CB 1.559 40.071 38.460 0.088 0.000 1.266 26 Y HN 0.362 nan 8.280 nan 0.000 0.448 27 E N 2.925 123.282 120.200 0.262 0.000 2.223 27 E HA 0.383 4.733 4.350 -0.001 0.000 0.282 27 E C -0.973 175.711 176.600 0.141 0.000 1.046 27 E CA -0.249 56.255 56.400 0.173 0.000 0.857 27 E CB 1.474 31.262 29.700 0.147 0.000 1.055 27 E HN 0.383 nan 8.360 nan 0.000 0.409 28 V N 5.550 125.484 119.914 0.033 0.000 2.588 28 V HA 0.346 4.465 4.120 -0.001 0.000 0.304 28 V C -2.318 173.685 176.094 -0.152 0.000 1.042 28 V CA -2.245 59.940 62.300 -0.191 0.000 0.877 28 V CB 2.038 33.774 31.823 -0.145 0.000 0.996 28 V HN 0.454 nan 8.190 nan 0.000 0.425 29 P HA 0.441 nan 4.420 nan 0.000 0.275 29 P C -1.493 175.797 177.300 -0.015 0.000 1.228 29 P CA -0.014 62.997 63.100 -0.149 0.000 0.786 29 P CB 0.386 31.953 31.700 -0.223 0.000 0.927 30 Y N -0.163 120.072 120.300 -0.108 0.000 2.656 30 Y HA 0.751 5.301 4.550 -0.001 0.000 0.334 30 Y C -1.599 174.285 175.900 -0.028 0.000 1.179 30 Y CA -1.140 56.922 58.100 -0.064 0.000 1.050 30 Y CB 1.206 39.641 38.460 -0.042 0.000 1.308 30 Y HN 0.402 nan 8.280 nan 0.000 0.456 31 D N 0.437 120.865 120.400 0.046 0.000 2.752 31 D HA 0.472 5.111 4.640 -0.001 0.000 0.313 31 D C 0.291 176.670 176.300 0.132 0.000 1.225 31 D CA -0.414 53.568 54.000 -0.031 0.000 0.976 31 D CB 1.015 41.784 40.800 -0.052 0.000 1.443 31 D HN 0.915 nan 8.370 nan 0.000 0.515 32 A N -0.883 121.972 122.820 0.058 0.000 2.234 32 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 32 A C 1.550 179.156 177.584 0.037 0.000 1.167 32 A CA 2.314 54.385 52.037 0.056 0.000 0.698 32 A CB -1.140 17.861 19.000 0.002 0.000 0.779 32 A HN 0.697 nan 8.150 nan 0.000 0.475 33 T N -4.928 109.666 114.554 0.066 0.000 2.985 33 T HA 0.129 4.479 4.350 -0.001 0.000 0.254 33 T C 0.633 175.444 174.700 0.184 0.000 1.021 33 T CA 0.488 62.630 62.100 0.071 0.000 0.957 33 T CB -0.394 68.498 68.868 0.040 0.000 1.047 33 T HN 0.139 nan 8.240 nan 0.000 0.511 34 T N 4.103 118.773 114.554 0.193 0.000 2.829 34 T HA 0.375 4.724 4.350 -0.001 0.000 0.293 34 T C 0.519 175.352 174.700 0.221 0.000 0.970 34 T CA 0.018 62.225 62.100 0.180 0.000 1.168 34 T CB 0.500 69.477 68.868 0.181 0.000 0.911 34 T HN 0.658 nan 8.240 nan 0.000 0.535 35 S N 3.228 118.987 115.700 0.098 0.000 2.747 35 S HA 0.469 4.938 4.470 -0.001 0.000 0.300 35 S C 1.132 175.608 174.600 -0.208 0.000 1.121 35 S CA -1.028 57.099 58.200 -0.122 0.000 0.995 35 S CB 0.997 64.049 63.200 -0.247 0.000 1.113 35 S HN 0.424 nan 8.310 nan 0.000 0.547 36 L N 0.850 121.877 121.223 -0.327 0.000 2.017 36 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 36 L C 2.185 178.854 176.870 -0.336 0.000 1.073 36 L CA 1.696 56.344 54.840 -0.318 0.000 0.745 36 L CB -1.196 40.648 42.059 -0.358 0.000 0.894 36 L HN 0.826 nan 8.230 nan 0.000 0.432 37 L N -0.337 120.675 121.223 -0.351 0.000 2.042 37 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 37 L C 2.126 178.768 176.870 -0.380 0.000 1.076 37 L CA 1.944 56.535 54.840 -0.415 0.000 0.749 37 L CB -1.110 40.747 42.059 -0.337 0.000 0.893 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 D N -0.196 120.056 120.400 -0.247 0.000 2.104 38 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 38 D C 2.157 178.381 176.300 -0.127 0.000 0.994 38 D CA 1.639 55.544 54.000 -0.158 0.000 0.830 38 D CB -0.122 40.638 40.800 -0.066 0.000 0.959 38 D HN 0.512 nan 8.370 nan 0.000 0.452 39 A N 1.007 123.740 122.820 -0.145 0.000 1.908 39 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 39 A C 2.474 179.994 177.584 -0.106 0.000 1.181 39 A CA 0.999 52.974 52.037 -0.103 0.000 0.627 39 A CB -0.846 18.068 19.000 -0.142 0.000 0.818 39 A HN 0.209 nan 8.150 nan 0.000 0.445 40 L N -0.788 120.265 121.223 -0.285 0.000 2.042 40 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 40 L C 2.850 179.639 176.870 -0.136 0.000 1.076 40 L CA 1.172 55.776 54.840 -0.394 0.000 0.749 40 L CB -0.914 40.484 42.059 -1.102 0.000 0.893 40 L HN 0.516 nan 8.230 nan 0.000 0.432 41 G N -1.070 107.646 108.800 -0.141 0.000 2.418 41 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.217 41 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.217 41 G C 1.483 176.389 174.900 0.010 0.000 1.158 41 G CA 0.815 45.902 45.100 -0.023 0.000 0.771 41 G HN 0.359 nan 8.290 nan 0.000 0.545 42 Y N 1.314 121.564 120.300 -0.083 0.000 2.145 42 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 42 Y C 2.638 178.501 175.900 -0.061 0.000 1.145 42 Y CA 1.346 59.413 58.100 -0.054 0.000 1.148 42 Y CB -0.020 38.413 38.460 -0.044 0.000 0.981 42 Y HN 0.107 nan 8.280 nan 0.000 0.507 43 I N 0.505 121.095 120.570 0.033 0.000 2.142 43 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 43 I C 2.310 178.317 176.117 -0.184 0.000 1.078 43 I CA 1.689 62.912 61.300 -0.127 0.000 1.343 43 I CB -1.483 36.364 38.000 -0.255 0.000 1.046 43 I HN 0.182 nan 8.210 nan 0.000 0.405 44 K N 1.528 121.876 120.400 -0.088 0.000 2.063 44 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 44 K C 1.638 178.179 176.600 -0.099 0.000 1.048 44 K CA 1.872 58.124 56.287 -0.058 0.000 0.928 44 K CB -0.300 32.219 32.500 0.032 0.000 0.713 44 K HN 0.209 nan 8.250 nan 0.000 0.442 45 D N -0.380 119.941 120.400 -0.132 0.000 2.097 45 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 45 D C 0.984 177.164 176.300 -0.201 0.000 0.984 45 D CA 1.317 55.224 54.000 -0.155 0.000 0.826 45 D CB 0.025 40.721 40.800 -0.174 0.000 0.973 45 D HN 0.338 nan 8.370 nan 0.000 0.460 46 N N -1.131 117.376 118.700 -0.323 0.000 2.193 46 N HA 0.153 4.893 4.740 -0.001 0.000 0.210 46 N C 1.255 176.660 175.510 -0.175 0.000 1.215 46 N CA 0.101 52.986 53.050 -0.276 0.000 0.901 46 N CB 1.248 39.486 38.487 -0.415 0.000 1.060 46 N HN 0.192 nan 8.380 nan 0.000 0.508 47 L N -0.204 120.918 121.223 -0.169 0.000 2.515 47 L HA 0.489 4.828 4.340 -0.001 0.000 0.202 47 L C 0.319 177.158 176.870 -0.050 0.000 1.056 47 L CA 0.254 55.059 54.840 -0.059 0.000 0.847 47 L CB 0.348 42.401 42.059 -0.010 0.000 1.131 47 L HN -0.019 nan 8.230 nan 0.000 0.484 48 A N -0.622 122.117 122.820 -0.135 0.000 2.768 48 A HA 0.494 4.813 4.320 -0.001 0.000 0.298 48 A C -2.314 175.214 177.584 -0.093 0.000 1.159 48 A CA -0.645 51.336 52.037 -0.092 0.000 0.783 48 A CB 0.379 19.303 19.000 -0.127 0.000 1.333 48 A HN -0.093 nan 8.150 nan 0.000 0.412 49 P HA -0.159 nan 4.420 nan 0.000 0.223 49 P C 0.568 177.841 177.300 -0.045 0.000 1.144 49 P CA 1.717 64.785 63.100 -0.053 0.000 0.783 49 P CB 0.151 31.827 31.700 -0.040 0.000 0.771 50 D N -1.859 118.522 120.400 -0.032 0.000 2.349 50 D HA -0.025 4.614 4.640 -0.001 0.000 0.224 50 D C 0.567 176.854 176.300 -0.021 0.000 1.029 50 D CA -0.030 53.957 54.000 -0.021 0.000 0.879 50 D CB -0.813 39.988 40.800 0.001 0.000 0.906 50 D HN 0.077 nan 8.370 nan 0.000 0.528 51 L N 1.336 122.541 121.223 -0.029 0.000 2.456 51 L HA 0.281 4.621 4.340 -0.001 0.000 0.277 51 L C -0.609 176.258 176.870 -0.005 0.000 1.124 51 L CA -0.107 54.738 54.840 0.008 0.000 0.880 51 L CB 0.328 42.389 42.059 0.003 0.000 1.192 51 L HN -0.176 nan 8.230 nan 0.000 0.463 52 S N 5.287 120.990 115.700 0.006 0.000 2.509 52 S HA 0.818 5.288 4.470 -0.001 0.000 0.297 52 S C -1.176 173.452 174.600 0.045 0.000 1.118 52 S CA -0.311 57.840 58.200 -0.083 0.000 1.074 52 S CB 1.256 64.422 63.200 -0.058 0.000 1.038 52 S HN 0.614 nan 8.310 nan 0.000 0.498 53 Y N -0.781 119.560 120.300 0.069 0.000 2.641 53 Y HA 0.650 5.199 4.550 -0.001 0.000 0.333 53 Y C -0.945 175.056 175.900 0.168 0.000 1.174 53 Y CA -1.527 56.621 58.100 0.081 0.000 1.057 53 Y CB 0.717 39.203 38.460 0.044 0.000 1.322 53 Y HN 0.449 nan 8.280 nan 0.000 0.457 54 R N 2.079 122.789 120.500 0.351 0.000 2.536 54 R HA 0.620 4.960 4.340 -0.001 0.000 0.279 54 R C -1.161 175.431 176.300 0.486 0.000 1.001 54 R CA -0.478 55.779 56.100 0.262 0.000 1.027 54 R CB 1.852 32.199 30.300 0.078 0.000 1.096 54 R HN 0.989 nan 8.270 nan 0.000 0.502 55 W N -1.076 120.264 121.300 0.067 0.000 3.073 55 W HA 0.230 4.890 4.660 -0.001 0.000 0.347 55 W C -1.194 175.341 176.519 0.027 0.000 1.059 55 W CA -0.499 56.880 57.345 0.058 0.000 1.075 55 W CB 0.391 29.927 29.460 0.126 0.000 1.467 55 W HN 0.663 nan 8.180 nan 0.000 0.555 56 S N -0.355 115.487 115.700 0.236 0.000 6.561 56 S HA -0.074 4.395 4.470 -0.001 0.000 0.088 56 S C 1.596 176.303 174.600 0.179 0.000 1.257 56 S CA 1.759 59.917 58.200 -0.070 0.000 1.327 56 S CB -0.953 62.150 63.200 -0.162 0.000 1.856 56 S HN 1.277 nan 8.310 nan 0.000 0.562 57 C N 3.964 123.336 119.300 0.121 0.000 2.403 57 C HA 0.235 4.694 4.460 -0.001 0.000 0.277 57 C C 1.718 176.800 174.990 0.154 0.000 1.248 57 C CA 1.698 60.783 59.018 0.112 0.000 1.762 57 C CB -1.996 25.785 27.740 0.068 0.000 2.014 57 C HN 0.864 nan 8.230 nan 0.000 0.486 58 R N -0.128 120.486 120.500 0.190 0.000 3.989 58 R HA -0.247 4.093 4.340 -0.001 0.000 0.377 58 R C 0.513 176.867 176.300 0.091 0.000 1.158 58 R CA 1.576 57.760 56.100 0.139 0.000 1.035 58 R CB -2.321 28.072 30.300 0.155 0.000 1.557 58 R HN 0.909 nan 8.270 nan 0.000 0.551 59 M N -4.133 115.517 119.600 0.082 0.000 3.470 59 M HA 0.564 5.044 4.480 -0.001 0.000 0.454 59 M C 0.329 176.665 176.300 0.059 0.000 1.631 59 M CA 0.175 55.518 55.300 0.073 0.000 0.732 59 M CB 1.623 34.264 32.600 0.069 0.000 1.454 59 M HN 0.116 nan 8.290 nan 0.000 0.521 60 A N 1.021 123.868 122.820 0.046 0.000 2.640 60 A HA -0.180 4.139 4.320 -0.001 0.000 0.300 60 A C 0.622 178.222 177.584 0.027 0.000 1.499 60 A CA 1.585 53.639 52.037 0.028 0.000 0.759 60 A CB -1.712 17.307 19.000 0.031 0.000 1.048 60 A HN 0.920 nan 8.150 nan 0.000 0.450 61 I N -2.067 118.521 120.570 0.030 0.000 4.779 61 I HA 0.096 4.265 4.170 -0.001 0.000 0.339 61 I C 1.704 177.832 176.117 0.020 0.000 1.293 61 I CA 0.972 62.287 61.300 0.026 0.000 1.324 61 I CB 0.369 38.389 38.000 0.033 0.000 1.424 61 I HN 0.910 nan 8.210 nan 0.000 0.489 62 C N 0.524 119.835 119.300 0.019 0.000 2.538 62 C HA 0.658 5.117 4.460 -0.001 0.000 0.281 62 C C 1.899 176.885 174.990 -0.007 0.000 1.320 62 C CA 0.617 59.641 59.018 0.009 0.000 1.714 62 C CB -0.549 27.197 27.740 0.011 0.000 2.095 62 C HN 0.867 nan 8.230 nan 0.000 0.497 63 G N 0.503 109.295 108.800 -0.013 0.000 2.131 63 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.201 63 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.201 63 G C 0.670 175.530 174.900 -0.067 0.000 1.000 63 G CA 0.529 45.601 45.100 -0.047 0.000 0.680 63 G HN 0.632 nan 8.290 nan 0.000 0.514 64 S N -0.714 114.969 115.700 -0.029 0.000 2.475 64 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 64 S C 2.376 176.976 174.600 -0.000 0.000 1.042 64 S CA 1.093 59.277 58.200 -0.026 0.000 0.935 64 S CB -0.051 63.151 63.200 0.005 0.000 0.801 64 S HN 1.460 nan 8.310 nan 0.000 0.509 65 C N 3.057 122.373 119.300 0.027 0.000 2.536 65 C HA 0.475 4.934 4.460 -0.001 0.000 0.285 65 C C 1.406 176.373 174.990 -0.038 0.000 1.371 65 C CA -1.421 57.612 59.018 0.025 0.000 1.675 65 C CB -2.139 25.623 27.740 0.037 0.000 1.689 65 C HN 0.353 nan 8.230 nan 0.000 0.589 66 G N 1.985 110.746 108.800 -0.065 0.000 2.224 66 G HA2 0.385 4.344 3.960 -0.001 0.000 0.239 66 G HA3 0.385 4.344 3.960 -0.001 0.000 0.239 66 G C -0.443 174.424 174.900 -0.055 0.000 1.240 66 G CA 0.740 45.796 45.100 -0.074 0.000 0.896 66 G HN 1.013 nan 8.290 nan 0.000 0.496 67 M N 1.541 121.112 119.600 -0.047 0.000 2.949 67 M HA 0.565 5.044 4.480 -0.001 0.000 0.270 67 M C -1.223 175.061 176.300 -0.027 0.000 1.221 67 M CA -1.189 54.092 55.300 -0.032 0.000 0.818 67 M CB 1.670 34.235 32.600 -0.058 0.000 1.635 67 M HN 0.213 nan 8.290 nan 0.000 0.492 68 M N 2.473 122.064 119.600 -0.015 0.000 2.238 68 M HA 0.594 5.073 4.480 -0.001 0.000 0.350 68 M C -1.063 175.208 176.300 -0.048 0.000 1.138 68 M CA -0.690 54.608 55.300 -0.004 0.000 1.040 68 M CB 1.202 33.819 32.600 0.029 0.000 1.639 68 M HN 0.585 nan 8.290 nan 0.000 0.451 69 V N 4.061 123.949 119.914 -0.045 0.000 2.376 69 V HA 0.313 4.432 4.120 -0.001 0.000 0.287 69 V C 0.009 176.106 176.094 0.005 0.000 1.015 69 V CA -0.846 61.393 62.300 -0.102 0.000 0.834 69 V CB 1.061 32.761 31.823 -0.204 0.000 1.001 69 V HN 0.963 nan 8.190 nan 0.000 0.428 70 N N 4.727 123.430 118.700 0.005 0.000 2.725 70 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 70 N C 0.673 176.227 175.510 0.073 0.000 1.031 70 N CA 1.045 54.134 53.050 0.065 0.000 0.720 70 N CB -1.046 37.532 38.487 0.151 0.000 0.930 70 N HN 0.877 nan 8.380 nan 0.000 0.543 71 N N -3.741 114.992 118.700 0.054 0.000 2.863 71 N HA -0.197 4.543 4.740 -0.001 0.000 0.245 71 N C -0.807 174.769 175.510 0.110 0.000 1.001 71 N CA 1.329 54.420 53.050 0.070 0.000 0.901 71 N CB -0.972 37.550 38.487 0.059 0.000 1.124 71 N HN 0.285 nan 8.380 nan 0.000 0.582 72 V N 1.220 121.202 119.914 0.113 0.000 2.435 72 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 72 V C -2.138 174.011 176.094 0.091 0.000 1.030 72 V CA -1.451 60.938 62.300 0.149 0.000 0.881 72 V CB 1.926 33.841 31.823 0.153 0.000 0.983 72 V HN -0.158 nan 8.190 nan 0.000 0.445 73 P HA 0.382 nan 4.420 nan 0.000 0.276 73 P C -0.699 176.593 177.300 -0.014 0.000 1.253 73 P CA -0.067 63.054 63.100 0.034 0.000 0.766 73 P CB 0.444 32.161 31.700 0.028 0.000 0.845 74 K N 2.149 122.531 120.400 -0.031 0.000 2.499 74 K HA 0.531 4.850 4.320 -0.001 0.000 0.277 74 K C -0.937 175.615 176.600 -0.079 0.000 1.025 74 K CA -0.986 55.269 56.287 -0.054 0.000 0.900 74 K CB 1.579 34.051 32.500 -0.046 0.000 1.494 74 K HN 0.202 nan 8.250 nan 0.000 0.442 75 L N 1.835 123.002 121.223 -0.093 0.000 2.264 75 L HA 0.283 4.623 4.340 -0.001 0.000 0.289 75 L C 1.227 178.001 176.870 -0.159 0.000 1.044 75 L CA -0.317 54.461 54.840 -0.104 0.000 0.807 75 L CB 1.444 43.453 42.059 -0.083 0.000 1.192 75 L HN 0.940 nan 8.230 nan 0.000 0.425 76 A N 2.467 125.185 122.820 -0.171 0.000 1.948 76 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 76 A C 2.099 179.505 177.584 -0.298 0.000 1.177 76 A CA 2.095 53.984 52.037 -0.247 0.000 0.636 76 A CB -0.861 17.985 19.000 -0.257 0.000 0.815 76 A HN 0.987 nan 8.150 nan 0.000 0.449 77 C N -2.238 116.931 119.300 -0.219 0.000 2.539 77 C HA 0.359 4.818 4.460 -0.001 0.000 0.271 77 C C 1.558 176.376 174.990 -0.287 0.000 1.412 77 C CA 0.732 59.623 59.018 -0.211 0.000 1.729 77 C CB -1.252 26.443 27.740 -0.075 0.000 1.739 77 C HN 0.506 nan 8.230 nan 0.000 0.570 78 K N 0.637 120.831 120.400 -0.343 0.000 2.592 78 K HA 0.199 4.518 4.320 -0.001 0.000 0.203 78 K C -0.593 175.657 176.600 -0.583 0.000 1.070 78 K CA 0.040 56.121 56.287 -0.343 0.000 1.062 78 K CB 0.419 32.886 32.500 -0.055 0.000 0.814 78 K HN 0.411 nan 8.250 nan 0.000 0.502 79 T N 0.871 114.935 114.554 -0.817 0.000 2.792 79 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 79 T C -0.987 173.244 174.700 -0.781 0.000 0.990 79 T CA -0.361 61.406 62.100 -0.555 0.000 0.960 79 T CB 0.547 69.216 68.868 -0.333 0.000 0.939 79 T HN -0.035 nan 8.240 nan 0.000 0.439 80 F N 2.452 122.466 119.950 0.106 0.000 2.467 80 F HA 0.404 4.930 4.527 -0.001 0.000 0.336 80 F C 0.853 176.739 175.800 0.143 0.000 1.123 80 F CA -1.372 56.676 58.000 0.079 0.000 0.964 80 F CB 0.973 40.011 39.000 0.064 0.000 1.136 80 F HN 0.291 nan 8.300 nan 0.000 0.447 81 L N 2.493 123.815 121.223 0.164 0.000 2.189 81 L HA -0.219 4.120 4.340 -0.001 0.000 0.214 81 L C 2.641 179.523 176.870 0.021 0.000 1.097 81 L CA 1.468 56.322 54.840 0.023 0.000 0.764 81 L CB -1.035 40.864 42.059 -0.266 0.000 0.900 81 L HN 0.660 nan 8.230 nan 0.000 0.436 82 R N -0.276 120.313 120.500 0.149 0.000 2.154 82 R HA -0.204 4.136 4.340 -0.001 0.000 0.248 82 R C 0.807 177.148 176.300 0.069 0.000 1.155 82 R CA 1.958 58.154 56.100 0.160 0.000 0.979 82 R CB -0.743 29.651 30.300 0.157 0.000 0.869 82 R HN 0.378 nan 8.270 nan 0.000 0.452 83 D N -0.620 119.808 120.400 0.046 0.000 2.349 83 D HA 0.000 4.639 4.640 -0.001 0.000 0.214 83 D C -0.027 175.995 176.300 -0.463 0.000 1.063 83 D CA 0.492 54.380 54.000 -0.188 0.000 0.847 83 D CB 0.274 40.917 40.800 -0.262 0.000 0.933 83 D HN 0.387 nan 8.370 nan 0.000 0.513 84 Y N 0.480 120.744 120.300 -0.060 0.000 2.734 84 Y HA 0.072 4.621 4.550 -0.001 0.000 0.278 84 Y C 1.956 177.800 175.900 -0.092 0.000 1.108 84 Y CA -0.376 57.681 58.100 -0.072 0.000 1.211 84 Y CB -0.004 38.401 38.460 -0.092 0.000 1.182 84 Y HN -0.126 nan 8.280 nan 0.000 0.547 85 T N -3.589 110.959 114.554 -0.009 0.000 2.778 85 T HA -0.204 4.145 4.350 -0.001 0.000 0.269 85 T C 0.877 175.594 174.700 0.028 0.000 1.050 85 T CA 1.853 63.957 62.100 0.006 0.000 1.137 85 T CB -0.093 68.799 68.868 0.040 0.000 0.860 85 T HN 0.127 nan 8.240 nan 0.000 0.468 86 D N 1.820 122.236 120.400 0.026 0.000 2.370 86 D HA 0.457 5.096 4.640 -0.001 0.000 0.230 86 D C 0.870 177.203 176.300 0.055 0.000 1.143 86 D CA 0.688 54.709 54.000 0.034 0.000 0.834 86 D CB -0.113 40.698 40.800 0.018 0.000 0.944 86 D HN 0.794 nan 8.370 nan 0.000 0.504 87 G N 0.756 109.599 108.800 0.071 0.000 2.697 87 G HA2 0.006 3.965 3.960 -0.001 0.000 0.684 87 G HA3 0.006 3.965 3.960 -0.001 0.000 0.684 87 G C -1.009 173.960 174.900 0.115 0.000 1.274 87 G CA -0.832 44.318 45.100 0.083 0.000 0.806 87 G HN 0.100 nan 8.290 nan 0.000 0.644 88 M N 2.018 121.647 119.600 0.047 0.000 2.224 88 M HA 0.627 5.106 4.480 -0.001 0.000 0.281 88 M C -1.068 175.171 176.300 -0.101 0.000 1.025 88 M CA -0.879 54.401 55.300 -0.033 0.000 0.954 88 M CB 1.572 34.078 32.600 -0.157 0.000 1.639 88 M HN 0.552 nan 8.290 nan 0.000 0.461 89 K N 4.844 125.184 120.400 -0.098 0.000 2.425 89 K HA 0.617 4.937 4.320 -0.001 0.000 0.259 89 K C -1.874 174.648 176.600 -0.130 0.000 0.978 89 K CA -0.555 55.660 56.287 -0.121 0.000 0.883 89 K CB 1.497 33.958 32.500 -0.065 0.000 1.110 89 K HN 0.603 nan 8.250 nan 0.000 0.436 90 V N 4.262 124.086 119.914 -0.151 0.000 2.398 90 V HA 0.379 4.499 4.120 -0.001 0.000 0.286 90 V C -0.430 175.611 176.094 -0.089 0.000 1.026 90 V CA -0.638 61.583 62.300 -0.132 0.000 0.868 90 V CB 1.369 33.096 31.823 -0.160 0.000 0.982 90 V HN 0.835 nan 8.190 nan 0.000 0.443 91 E N 2.182 122.348 120.200 -0.056 0.000 2.392 91 E HA 0.766 5.116 4.350 -0.001 0.000 0.269 91 E C -0.560 176.042 176.600 0.003 0.000 0.924 91 E CA -1.062 55.325 56.400 -0.020 0.000 0.784 91 E CB 2.193 31.888 29.700 -0.007 0.000 1.292 91 E HN 0.771 nan 8.360 nan 0.000 0.447 92 A N 1.211 124.049 122.820 0.030 0.000 2.445 92 A HA 0.168 4.488 4.320 -0.001 0.000 0.242 92 A C -0.071 177.562 177.584 0.081 0.000 1.075 92 A CA -0.349 51.719 52.037 0.052 0.000 0.777 92 A CB 0.045 19.090 19.000 0.073 0.000 1.013 92 A HN 0.533 nan 8.150 nan 0.000 0.493 93 L N 2.104 123.380 121.223 0.088 0.000 2.737 93 L HA 0.187 4.526 4.340 -0.001 0.000 0.279 93 L C 1.042 178.078 176.870 0.276 0.000 1.200 93 L CA 1.060 55.994 54.840 0.158 0.000 0.952 93 L CB -0.848 41.288 42.059 0.129 0.000 1.240 93 L HN 0.892 nan 8.230 nan 0.000 0.486 94 A N 4.690 127.641 122.820 0.219 0.000 2.492 94 A HA 0.121 4.440 4.320 -0.001 0.000 0.236 94 A C 1.010 178.727 177.584 0.223 0.000 1.078 94 A CA 0.637 52.792 52.037 0.196 0.000 0.773 94 A CB -0.346 18.742 19.000 0.147 0.000 1.023 94 A HN 1.017 nan 8.150 nan 0.000 0.504 95 N N -1.864 116.920 118.700 0.141 0.000 2.741 95 N HA -0.177 4.563 4.740 -0.001 0.000 0.250 95 N C -1.307 174.160 175.510 -0.072 0.000 1.115 95 N CA 0.884 53.980 53.050 0.076 0.000 0.724 95 N CB -1.260 37.373 38.487 0.243 0.000 1.090 95 N HN 0.474 nan 8.380 nan 0.000 0.558 96 F N 0.157 120.229 119.950 0.203 0.000 2.578 96 F HA 0.448 4.974 4.527 -0.001 0.000 0.311 96 F C -2.065 173.791 175.800 0.094 0.000 1.094 96 F CA -2.036 56.068 58.000 0.172 0.000 0.923 96 F CB 1.332 40.417 39.000 0.142 0.000 1.230 96 F HN -0.244 nan 8.300 nan 0.000 0.450 97 P HA 0.247 nan 4.420 nan 0.000 0.276 97 P C -0.366 177.027 177.300 0.155 0.000 1.243 97 P CA 0.104 63.301 63.100 0.161 0.000 0.768 97 P CB 0.809 32.593 31.700 0.140 0.000 0.856 98 I N 3.799 124.425 120.570 0.094 0.000 2.494 98 I HA -0.022 4.148 4.170 -0.001 0.000 0.289 98 I C 1.686 177.926 176.117 0.206 0.000 1.106 98 I CA 0.014 61.379 61.300 0.109 0.000 1.369 98 I CB 0.448 38.447 38.000 -0.001 0.000 1.410 98 I HN 0.324 nan 8.210 nan 0.000 0.523 99 E N 5.400 125.718 120.200 0.196 0.000 2.042 99 E HA 0.086 4.435 4.350 -0.001 0.000 0.189 99 E C 0.712 177.443 176.600 0.219 0.000 0.974 99 E CA 0.888 57.403 56.400 0.191 0.000 0.806 99 E CB 0.298 30.062 29.700 0.106 0.000 0.769 99 E HN 0.465 nan 8.360 nan 0.000 0.451 100 R N 0.351 120.967 120.500 0.193 0.000 2.633 100 R HA 0.046 4.385 4.340 -0.001 0.000 0.255 100 R C -0.672 175.718 176.300 0.149 0.000 1.106 100 R CA -0.067 56.118 56.100 0.142 0.000 0.959 100 R CB 0.953 31.272 30.300 0.032 0.000 1.259 100 R HN -0.143 nan 8.270 nan 0.000 0.453 101 D N 1.681 122.182 120.400 0.167 0.000 4.186 101 D HA -0.312 4.327 4.640 -0.001 0.000 0.245 101 D C 0.883 177.258 176.300 0.125 0.000 0.660 101 D CA 2.570 56.653 54.000 0.138 0.000 0.950 101 D CB -0.441 40.416 40.800 0.094 0.000 0.415 101 D HN 0.603 nan 8.370 nan 0.000 0.358 102 L N 0.301 121.591 121.223 0.113 0.000 2.872 102 L HA 0.292 4.631 4.340 -0.001 0.000 0.245 102 L C -0.232 176.691 176.870 0.089 0.000 1.211 102 L CA -0.293 54.604 54.840 0.095 0.000 1.013 102 L CB 0.577 42.689 42.059 0.088 0.000 1.326 102 L HN -0.069 nan 8.230 nan 0.000 0.525 103 V N 0.719 120.685 119.914 0.086 0.000 2.459 103 V HA 0.446 4.565 4.120 -0.001 0.000 0.295 103 V C 0.140 176.264 176.094 0.050 0.000 1.029 103 V CA -0.786 61.544 62.300 0.050 0.000 0.874 103 V CB 2.182 34.029 31.823 0.040 0.000 0.985 103 V HN 0.051 nan 8.190 nan 0.000 0.438 104 V N 0.827 120.739 119.914 -0.003 0.000 2.919 104 V HA 0.664 4.783 4.120 -0.001 0.000 0.316 104 V C -0.442 175.631 176.094 -0.034 0.000 1.077 104 V CA -0.923 61.383 62.300 0.010 0.000 0.977 104 V CB 2.009 33.828 31.823 -0.007 0.000 1.039 104 V HN 0.772 nan 8.190 nan 0.000 0.441 105 D N 2.958 123.393 120.400 0.059 0.000 2.338 105 D HA 0.299 4.938 4.640 -0.001 0.000 0.255 105 D C 0.715 177.041 176.300 0.043 0.000 1.237 105 D CA -0.089 53.954 54.000 0.072 0.000 0.883 105 D CB 0.895 41.782 40.800 0.145 0.000 1.087 105 D HN 0.530 nan 8.370 nan 0.000 0.485 106 M N 2.517 122.079 119.600 -0.064 0.000 2.494 106 M HA 0.007 4.487 4.480 -0.001 0.000 0.232 106 M C 1.492 177.870 176.300 0.131 0.000 1.137 106 M CA 0.262 55.502 55.300 -0.100 0.000 1.012 106 M CB -0.560 31.923 32.600 -0.196 0.000 1.567 106 M HN 0.359 nan 8.290 nan 0.000 0.486 107 T N -0.617 114.031 114.554 0.156 0.000 2.635 107 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 107 T C 1.735 176.559 174.700 0.206 0.000 1.040 107 T CA 2.098 64.292 62.100 0.157 0.000 1.156 107 T CB -0.474 68.480 68.868 0.143 0.000 0.863 107 T HN 0.443 nan 8.240 nan 0.000 0.430 108 H N 0.391 119.601 119.070 0.232 0.000 2.352 108 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 108 H C 1.874 177.311 175.328 0.181 0.000 1.097 108 H CA 1.604 57.794 56.048 0.237 0.000 1.311 108 H CB -0.592 29.382 29.762 0.354 0.000 1.377 108 H HN 0.351 nan 8.280 nan 0.000 0.504 109 F N 0.649 120.647 119.950 0.080 0.000 2.046 109 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 109 F C 2.113 177.810 175.800 -0.172 0.000 1.123 109 F CA 1.502 59.392 58.000 -0.184 0.000 1.199 109 F CB -0.526 38.312 39.000 -0.272 0.000 0.972 109 F HN 0.141 nan 8.300 nan 0.000 0.474 110 I N 0.783 121.267 120.570 -0.143 0.000 2.118 110 I HA -0.309 3.860 4.170 -0.001 0.000 0.241 110 I C 2.369 178.343 176.117 -0.239 0.000 1.070 110 I CA 1.769 62.951 61.300 -0.196 0.000 1.327 110 I CB -1.657 36.330 38.000 -0.021 0.000 1.034 110 I HN 0.328 nan 8.210 nan 0.000 0.405 111 E N 0.696 120.799 120.200 -0.162 0.000 2.058 111 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 111 E C 2.336 178.800 176.600 -0.227 0.000 0.997 111 E CA 1.827 58.139 56.400 -0.145 0.000 0.801 111 E CB -0.080 29.574 29.700 -0.078 0.000 0.746 111 E HN 0.394 nan 8.360 nan 0.000 0.450 112 S N 1.016 116.505 115.700 -0.352 0.000 2.365 112 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 112 S C 1.924 176.325 174.600 -0.331 0.000 1.039 112 S CA 0.888 58.877 58.200 -0.353 0.000 1.033 112 S CB -0.298 62.654 63.200 -0.414 0.000 0.887 112 S HN 0.114 nan 8.310 nan 0.000 0.447 113 L N 1.975 122.907 121.223 -0.485 0.000 1.989 113 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 113 L C 2.278 179.005 176.870 -0.238 0.000 1.071 113 L CA 1.793 56.376 54.840 -0.429 0.000 0.749 113 L CB -0.779 40.909 42.059 -0.618 0.000 0.890 113 L HN 0.323 nan 8.230 nan 0.000 0.431 114 E N -0.685 119.399 120.200 -0.193 0.000 2.031 114 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 114 E C 2.157 178.687 176.600 -0.117 0.000 0.994 114 E CA 1.140 57.474 56.400 -0.110 0.000 0.800 114 E CB -0.485 29.174 29.700 -0.069 0.000 0.752 114 E HN 0.577 nan 8.360 nan 0.000 0.447 115 A N 1.814 124.561 122.820 -0.121 0.000 2.023 115 A HA -0.229 4.090 4.320 -0.001 0.000 0.223 115 A C 2.029 179.545 177.584 -0.113 0.000 1.180 115 A CA 1.573 53.550 52.037 -0.100 0.000 0.659 115 A CB -0.692 18.248 19.000 -0.099 0.000 0.817 115 A HN 0.219 nan 8.150 nan 0.000 0.466 116 I N -1.624 118.857 120.570 -0.147 0.000 3.684 116 I HA 0.036 4.205 4.170 -0.001 0.000 0.304 116 I C 0.116 176.075 176.117 -0.264 0.000 1.278 116 I CA 0.403 61.607 61.300 -0.160 0.000 1.272 116 I CB -1.562 36.356 38.000 -0.136 0.000 1.029 116 I HN 0.316 nan 8.210 nan 0.000 0.458 117 K N 1.563 121.766 120.400 -0.328 0.000 3.939 117 K HA -0.118 4.201 4.320 -0.001 0.000 0.281 117 K C -2.314 173.651 176.600 -1.059 0.000 0.981 117 K CA -0.073 55.795 56.287 -0.699 0.000 0.833 117 K CB -1.162 30.987 32.500 -0.584 0.000 1.501 117 K HN 0.277 nan 8.250 nan 0.000 0.445 118 P HA 0.086 nan 4.420 nan 0.000 0.274 118 P C -1.079 175.672 177.300 -0.916 0.000 1.470 118 P CA 0.254 62.957 63.100 -0.661 0.000 1.001 118 P CB -0.163 31.486 31.700 -0.086 0.000 1.332 119 Y N 1.041 120.448 120.300 -1.488 0.000 2.927 119 Y HA 0.285 4.834 4.550 -0.001 0.000 0.392 119 Y C -0.904 174.591 175.900 -0.673 0.000 1.159 119 Y CA -1.652 55.909 58.100 -0.898 0.000 1.220 119 Y CB -0.224 38.031 38.460 -0.343 0.000 1.506 119 Y HN -0.042 nan 8.280 nan 0.000 0.481 120 I N 2.960 123.551 120.570 0.035 0.000 2.836 120 I HA 0.315 4.484 4.170 -0.001 0.000 0.285 120 I C 0.012 176.201 176.117 0.119 0.000 1.174 120 I CA -0.113 61.221 61.300 0.056 0.000 1.405 120 I CB 0.489 38.526 38.000 0.062 0.000 1.385 120 I HN 0.609 nan 8.210 nan 0.000 0.594 121 I N 2.855 123.464 120.570 0.065 0.000 2.611 121 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 121 I C 0.425 176.596 176.117 0.089 0.000 1.184 121 I CA -0.182 61.172 61.300 0.089 0.000 1.054 121 I CB 1.831 39.880 38.000 0.082 0.000 1.257 121 I HN 0.793 nan 8.210 nan 0.000 0.435 122 G N 4.311 113.169 108.800 0.096 0.000 2.253 122 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.209 122 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.209 122 G C 0.069 175.081 174.900 0.187 0.000 0.997 122 G CA -0.501 44.687 45.100 0.146 0.000 0.640 122 G HN 0.512 nan 8.290 nan 0.000 0.496 123 N N 1.401 120.185 118.700 0.140 0.000 2.462 123 N HA 0.469 5.208 4.740 -0.001 0.000 0.242 123 N C 1.593 177.142 175.510 0.064 0.000 1.010 123 N CA 0.538 53.662 53.050 0.124 0.000 0.939 123 N CB 1.343 39.872 38.487 0.071 0.000 1.127 123 N HN 0.363 nan 8.380 nan 0.000 0.509 124 S N 2.482 118.215 115.700 0.056 0.000 2.461 124 S HA -0.039 4.430 4.470 -0.001 0.000 0.228 124 S C 1.040 175.654 174.600 0.023 0.000 1.005 124 S CA -0.006 58.212 58.200 0.030 0.000 0.942 124 S CB 0.074 63.287 63.200 0.022 0.000 0.776 124 S HN 0.590 nan 8.310 nan 0.000 0.514 125 R N 3.386 123.904 120.500 0.030 0.000 2.504 125 R HA -0.046 4.293 4.340 -0.001 0.000 0.302 125 R C 0.059 176.368 176.300 0.015 0.000 0.893 125 R CA 0.842 56.956 56.100 0.023 0.000 1.138 125 R CB -0.164 30.154 30.300 0.029 0.000 0.880 125 R HN 0.538 nan 8.270 nan 0.000 0.415 126 T N 1.587 116.147 114.554 0.010 0.000 2.754 126 T HA 0.319 4.668 4.350 -0.001 0.000 0.286 126 T C 1.504 176.207 174.700 0.006 0.000 0.997 126 T CA -0.403 61.701 62.100 0.005 0.000 0.982 126 T CB 1.373 70.243 68.868 0.003 0.000 1.027 126 T HN 0.617 nan 8.240 nan 0.000 0.529 127 A N 1.318 124.140 122.820 0.003 0.000 1.858 127 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 127 A C 1.935 179.521 177.584 0.004 0.000 1.190 127 A CA 1.614 53.653 52.037 0.003 0.000 0.617 127 A CB -1.153 17.847 19.000 0.000 0.000 0.827 127 A HN 0.987 nan 8.150 nan 0.000 0.443 128 D N -0.133 120.269 120.400 0.003 0.000 2.420 128 D HA -0.174 4.465 4.640 -0.001 0.000 0.233 128 D C 1.266 177.569 176.300 0.005 0.000 1.017 128 D CA 0.963 54.965 54.000 0.003 0.000 0.951 128 D CB -0.372 40.429 40.800 0.002 0.000 0.877 128 D HN 0.731 nan 8.370 nan 0.000 0.528 129 Q N 0.099 119.903 119.800 0.007 0.000 2.396 129 Q HA 0.335 4.674 4.340 -0.001 0.000 0.220 129 Q C 1.223 177.229 176.000 0.009 0.000 0.900 129 Q CA 0.494 56.302 55.803 0.008 0.000 0.925 129 Q CB 1.246 29.991 28.738 0.010 0.000 1.065 129 Q HN 0.387 nan 8.270 nan 0.000 0.535 130 G N 1.161 109.966 108.800 0.009 0.000 2.297 130 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.209 130 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.209 130 G C -0.650 174.257 174.900 0.011 0.000 1.267 130 G CA -0.439 44.667 45.100 0.010 0.000 1.127 130 G HN 0.174 nan 8.290 nan 0.000 0.498 131 T N -0.667 113.895 114.554 0.012 0.000 2.855 131 T HA 0.625 4.974 4.350 -0.001 0.000 0.281 131 T C 0.006 174.715 174.700 0.016 0.000 1.007 131 T CA -0.692 61.416 62.100 0.013 0.000 1.009 131 T CB 1.506 70.382 68.868 0.013 0.000 0.983 131 T HN 0.679 nan 8.240 nan 0.000 0.455 132 N N 2.462 121.171 118.700 0.016 0.000 2.411 132 N HA 0.024 4.763 4.740 -0.001 0.000 0.261 132 N C -0.104 175.418 175.510 0.020 0.000 1.248 132 N CA -0.100 52.960 53.050 0.018 0.000 0.885 132 N CB 0.423 38.917 38.487 0.011 0.000 1.062 132 N HN 0.559 nan 8.380 nan 0.000 0.471 133 I N 2.352 122.935 120.570 0.023 0.000 2.372 133 I HA -0.024 4.145 4.170 -0.001 0.000 0.298 133 I C 0.751 176.885 176.117 0.028 0.000 1.137 133 I CA 0.484 61.798 61.300 0.024 0.000 1.314 133 I CB -0.470 37.544 38.000 0.023 0.000 1.444 133 I HN 0.390 nan 8.210 nan 0.000 0.541 134 Q N 5.243 125.061 119.800 0.031 0.000 2.413 134 Q HA 0.270 4.609 4.340 -0.001 0.000 0.258 134 Q C -0.343 175.683 176.000 0.042 0.000 1.037 134 Q CA -0.481 55.347 55.803 0.042 0.000 0.764 134 Q CB 1.051 29.821 28.738 0.053 0.000 1.217 134 Q HN 0.586 nan 8.270 nan 0.000 0.490 135 T N 5.149 119.727 114.554 0.040 0.000 2.906 135 T HA 0.020 4.369 4.350 -0.001 0.000 0.320 135 T C -1.571 173.150 174.700 0.036 0.000 1.088 135 T CA -0.896 61.224 62.100 0.033 0.000 1.120 135 T CB 0.479 69.365 68.868 0.031 0.000 1.000 135 T HN 0.544 nan 8.240 nan 0.000 0.550 136 P HA -0.087 nan 4.420 nan 0.000 0.217 136 P C 1.348 178.659 177.300 0.017 0.000 1.150 136 P CA 1.040 64.151 63.100 0.019 0.000 0.832 136 P CB -0.084 31.624 31.700 0.012 0.000 0.787 137 A N 0.256 123.088 122.820 0.020 0.000 1.978 137 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 137 A C 2.341 179.947 177.584 0.036 0.000 1.170 137 A CA 1.582 53.632 52.037 0.021 0.000 0.636 137 A CB -1.237 17.776 19.000 0.023 0.000 0.810 137 A HN 0.246 nan 8.150 nan 0.000 0.448 138 Q N -1.334 118.498 119.800 0.054 0.000 2.096 138 Q HA 0.030 4.370 4.340 -0.001 0.000 0.197 138 Q C 2.176 178.260 176.000 0.140 0.000 0.964 138 Q CA 1.222 57.080 55.803 0.092 0.000 0.838 138 Q CB -0.187 28.606 28.738 0.092 0.000 0.906 138 Q HN 0.688 nan 8.270 nan 0.000 0.444 139 M N 0.164 119.813 119.600 0.082 0.000 2.159 139 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 139 M C 2.300 178.441 176.300 -0.266 0.000 1.063 139 M CA 1.242 56.489 55.300 -0.088 0.000 1.110 139 M CB -0.270 32.257 32.600 -0.120 0.000 1.374 139 M HN 0.247 nan 8.290 nan 0.000 0.411 140 A N 0.380 123.152 122.820 -0.081 0.000 2.032 140 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 140 A C 2.020 179.565 177.584 -0.065 0.000 1.165 140 A CA 1.528 53.521 52.037 -0.075 0.000 0.645 140 A CB -0.509 18.468 19.000 -0.038 0.000 0.807 140 A HN 0.309 nan 8.150 nan 0.000 0.453 141 K N -1.097 119.315 120.400 0.021 0.000 2.152 141 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 141 K C 1.478 178.186 176.600 0.180 0.000 1.048 141 K CA 2.036 58.391 56.287 0.113 0.000 0.933 141 K CB -0.458 32.144 32.500 0.170 0.000 0.721 141 K HN 0.956 nan 8.250 nan 0.000 0.447 142 Y N -4.139 116.183 120.300 0.037 0.000 2.448 142 Y HA 0.289 4.838 4.550 -0.001 0.000 0.257 142 Y C 1.981 177.914 175.900 0.054 0.000 1.089 142 Y CA -0.448 57.704 58.100 0.087 0.000 1.245 142 Y CB -0.373 38.065 38.460 -0.037 0.000 1.282 142 Y HN -0.062 nan 8.280 nan 0.000 0.529 143 H N 2.261 120.896 119.070 -0.724 0.000 2.268 143 H HA -0.302 4.253 4.556 -0.001 0.000 0.288 143 H C 2.050 177.185 175.328 -0.322 0.000 1.088 143 H CA 2.761 58.463 56.048 -0.577 0.000 1.182 143 H CB -0.508 28.980 29.762 -0.457 0.000 1.348 143 H HN 0.645 nan 8.280 nan 0.000 0.499 144 Q N -0.449 119.230 119.800 -0.201 0.000 2.156 144 Q HA -0.198 4.141 4.340 -0.001 0.000 0.211 144 Q C 2.089 177.955 176.000 -0.224 0.000 0.995 144 Q CA 2.196 57.813 55.803 -0.310 0.000 0.877 144 Q CB -0.300 28.107 28.738 -0.551 0.000 0.920 144 Q HN 0.401 nan 8.270 nan 0.000 0.416 145 F N 0.207 120.168 119.950 0.018 0.000 2.771 145 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 145 F C 2.256 178.071 175.800 0.026 0.000 1.177 145 F CA 0.919 58.933 58.000 0.024 0.000 1.450 145 F CB -0.112 38.887 39.000 -0.002 0.000 1.114 145 F HN 0.161 nan 8.300 nan 0.000 0.587 146 S N -1.306 114.491 115.700 0.160 0.000 2.575 146 S HA 0.163 4.632 4.470 -0.001 0.000 0.215 146 S C 1.953 176.602 174.600 0.083 0.000 0.966 146 S CA 0.305 58.564 58.200 0.099 0.000 0.911 146 S CB -0.353 62.881 63.200 0.057 0.000 0.780 146 S HN 0.256 nan 8.310 nan 0.000 0.514 147 G N 0.412 109.267 108.800 0.091 0.000 3.210 147 G HA2 0.141 4.101 3.960 -0.001 0.000 0.220 147 G HA3 0.141 4.101 3.960 -0.001 0.000 0.220 147 G C 0.213 175.155 174.900 0.071 0.000 1.200 147 G CA -0.357 44.789 45.100 0.075 0.000 0.834 147 G HN 0.526 nan 8.290 nan 0.000 0.524 148 C N 1.421 120.776 119.300 0.090 0.000 2.576 148 C HA 0.272 4.732 4.460 -0.001 0.000 0.401 148 C C 1.879 176.913 174.990 0.074 0.000 1.314 148 C CA -0.721 58.351 59.018 0.090 0.000 1.855 148 C CB -0.571 27.249 27.740 0.133 0.000 2.537 148 C HN 0.602 nan 8.230 nan 0.000 0.578 149 I N 1.692 122.286 120.570 0.042 0.000 3.806 149 I HA 0.217 4.386 4.170 -0.001 0.000 0.321 149 I C 0.328 176.448 176.117 0.005 0.000 1.315 149 I CA 0.062 61.377 61.300 0.024 0.000 1.148 149 I CB -0.618 37.383 38.000 0.001 0.000 1.028 149 I HN 0.682 nan 8.210 nan 0.000 0.415 150 N N 0.936 119.654 118.700 0.030 0.000 2.725 150 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 150 N C 1.358 176.680 175.510 -0.314 0.000 1.103 150 N CA 1.164 54.187 53.050 -0.046 0.000 0.707 150 N CB -2.252 36.308 38.487 0.122 0.000 1.043 150 N HN 0.896 nan 8.380 nan 0.000 0.553 151 C N -2.304 116.869 119.300 -0.212 0.000 2.393 151 C HA 0.141 4.601 4.460 -0.001 0.000 0.276 151 C C 2.199 176.982 174.990 -0.346 0.000 1.215 151 C CA 1.288 60.175 59.018 -0.218 0.000 1.743 151 C CB -1.151 26.514 27.740 -0.125 0.000 2.044 151 C HN 1.214 nan 8.230 nan 0.000 0.464 152 G N 0.501 109.072 108.800 -0.381 0.000 2.141 152 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.242 152 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.242 152 G C 0.520 175.420 174.900 0.000 0.000 0.982 152 G CA 0.457 45.335 45.100 -0.370 0.000 0.662 152 G HN 0.633 nan 8.290 nan 0.000 0.527 153 L N 0.339 121.551 121.223 -0.018 0.000 2.156 153 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 153 L C 3.314 180.213 176.870 0.048 0.000 1.095 153 L CA 1.862 56.710 54.840 0.014 0.000 0.770 153 L CB -0.790 41.240 42.059 -0.048 0.000 0.914 153 L HN 0.712 nan 8.230 nan 0.000 0.439 154 C N -1.956 117.386 119.300 0.069 0.000 2.425 154 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 154 C C 2.514 177.502 174.990 -0.002 0.000 1.280 154 C CA -0.095 58.940 59.018 0.028 0.000 1.744 154 C CB -1.526 26.237 27.740 0.038 0.000 1.989 154 C HN 0.403 nan 8.230 nan 0.000 0.491 155 Y N 2.185 122.411 120.300 -0.123 0.000 2.352 155 Y HA 0.122 4.671 4.550 -0.001 0.000 0.292 155 Y C 2.783 178.604 175.900 -0.132 0.000 1.136 155 Y CA 1.231 59.137 58.100 -0.323 0.000 1.227 155 Y CB -0.807 37.315 38.460 -0.563 0.000 0.991 155 Y HN 0.378 nan 8.280 nan 0.000 0.545 156 A N -0.847 122.078 122.820 0.174 0.000 2.169 156 A HA 0.282 4.602 4.320 -0.001 0.000 0.212 156 A C 2.211 179.919 177.584 0.206 0.000 1.153 156 A CA 0.980 53.134 52.037 0.195 0.000 0.756 156 A CB -0.643 18.485 19.000 0.212 0.000 0.813 156 A HN 0.313 nan 8.150 nan 0.000 0.471 157 A N -1.443 121.491 122.820 0.190 0.000 1.997 157 A HA 0.133 4.452 4.320 -0.001 0.000 0.212 157 A C 1.241 179.037 177.584 0.353 0.000 1.178 157 A CA 0.583 52.828 52.037 0.347 0.000 0.698 157 A CB -0.845 18.212 19.000 0.095 0.000 0.842 157 A HN 0.552 nan 8.150 nan 0.000 0.458 158 C N 1.838 121.264 119.300 0.211 0.000 2.651 158 C HA 0.361 4.820 4.460 -0.001 0.000 0.410 158 C C -0.906 174.219 174.990 0.225 0.000 1.372 158 C CA -1.142 58.003 59.018 0.213 0.000 1.707 158 C CB 0.277 28.126 27.740 0.181 0.000 2.501 158 C HN 0.413 nan 8.230 nan 0.000 0.598 159 P HA -0.082 nan 4.420 nan 0.000 0.218 159 P C 1.469 178.830 177.300 0.102 0.000 1.152 159 P CA 1.105 64.270 63.100 0.108 0.000 0.826 159 P CB -0.007 31.727 31.700 0.057 0.000 0.790 160 Q N -1.141 118.717 119.800 0.098 0.000 2.135 160 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 160 Q C 2.037 178.125 176.000 0.146 0.000 0.981 160 Q CA 1.374 57.189 55.803 0.019 0.000 0.856 160 Q CB -1.295 27.340 28.738 -0.172 0.000 0.902 160 Q HN 0.307 nan 8.270 nan 0.000 0.425 161 F N 0.850 120.927 119.950 0.213 0.000 2.113 161 F HA -0.038 4.488 4.527 -0.001 0.000 0.297 161 F C 2.121 177.972 175.800 0.084 0.000 1.103 161 F CA 1.687 59.845 58.000 0.264 0.000 1.248 161 F CB -0.570 38.529 39.000 0.164 0.000 0.999 161 F HN 0.111 nan 8.300 nan 0.000 0.475 162 G N 0.359 109.218 108.800 0.099 0.000 2.470 162 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 162 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 162 G C 1.652 176.487 174.900 -0.108 0.000 1.121 162 G CA 1.089 46.160 45.100 -0.049 0.000 0.766 162 G HN 0.450 nan 8.290 nan 0.000 0.553 163 L N -0.624 120.559 121.223 -0.068 0.000 2.253 163 L HA 0.197 4.536 4.340 -0.001 0.000 0.205 163 L C 0.863 177.673 176.870 -0.101 0.000 1.078 163 L CA 0.334 55.132 54.840 -0.071 0.000 0.805 163 L CB 0.131 42.164 42.059 -0.043 0.000 0.963 163 L HN 0.164 nan 8.230 nan 0.000 0.459 164 N N -0.110 118.525 118.700 -0.109 0.000 2.746 164 N HA 0.209 4.948 4.740 -0.001 0.000 0.250 164 N C -2.245 173.161 175.510 -0.173 0.000 1.146 164 N CA -1.960 51.034 53.050 -0.094 0.000 0.828 164 N CB 1.216 39.688 38.487 -0.026 0.000 1.158 164 N HN -0.222 nan 8.380 nan 0.000 0.519 165 P HA -0.047 nan 4.420 nan 0.000 0.234 165 P C 0.107 177.177 177.300 -0.384 0.000 1.162 165 P CA 1.054 63.764 63.100 -0.650 0.000 0.759 165 P CB 0.283 31.654 31.700 -0.548 0.000 0.813 166 E N -2.072 118.097 120.200 -0.051 0.000 2.472 166 E HA 0.018 4.367 4.350 -0.001 0.000 0.196 166 E C 0.359 177.193 176.600 0.389 0.000 1.033 166 E CA -0.414 56.084 56.400 0.163 0.000 0.886 166 E CB -0.093 29.676 29.700 0.114 0.000 0.944 166 E HN 0.178 nan 8.360 nan 0.000 0.492 167 F N 2.602 122.677 119.950 0.208 0.000 2.578 167 F HA -0.037 4.489 4.527 -0.001 0.000 0.381 167 F C 1.267 177.307 175.800 0.400 0.000 1.069 167 F CA -0.852 57.297 58.000 0.249 0.000 1.231 167 F CB 0.391 39.524 39.000 0.223 0.000 1.086 167 F HN -0.081 nan 8.300 nan 0.000 0.564 168 I N 3.362 124.034 120.570 0.170 0.000 2.454 168 I HA 0.201 4.370 4.170 -0.001 0.000 0.254 168 I C 0.968 176.918 176.117 -0.279 0.000 1.156 168 I CA 0.842 62.116 61.300 -0.043 0.000 1.433 168 I CB -1.064 36.913 38.000 -0.038 0.000 1.082 168 I HN 0.870 nan 8.210 nan 0.000 0.432 169 G N 1.219 109.340 108.800 -1.132 0.000 2.629 169 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.686 169 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.686 169 G C -2.199 172.223 174.900 -0.797 0.000 1.232 169 G CA -0.299 44.043 45.100 -1.264 0.000 0.803 169 G HN 0.072 nan 8.290 nan 0.000 0.638 170 P HA -0.104 nan 4.420 nan 0.000 0.213 170 P C 2.170 179.426 177.300 -0.073 0.000 1.170 170 P CA 2.767 65.688 63.100 -0.299 0.000 0.893 170 P CB -0.128 31.417 31.700 -0.259 0.000 0.784 171 A N 1.094 124.008 122.820 0.157 0.000 1.869 171 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 171 A C 2.616 180.297 177.584 0.162 0.000 1.203 171 A CA 3.196 55.426 52.037 0.322 0.000 0.638 171 A CB -1.809 17.626 19.000 0.726 0.000 0.831 171 A HN 0.259 nan 8.150 nan 0.000 0.450 172 A N -0.105 122.796 122.820 0.136 0.000 1.884 172 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 172 A C 2.156 179.712 177.584 -0.047 0.000 1.197 172 A CA 2.005 54.019 52.037 -0.039 0.000 0.637 172 A CB -0.872 18.073 19.000 -0.092 0.000 0.827 172 A HN 0.589 nan 8.150 nan 0.000 0.450 173 I N -0.640 119.886 120.570 -0.073 0.000 2.226 173 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 173 I C 2.573 178.646 176.117 -0.073 0.000 1.100 173 I CA 1.740 62.985 61.300 -0.092 0.000 1.374 173 I CB -0.944 36.978 38.000 -0.129 0.000 1.057 173 I HN 0.295 nan 8.210 nan 0.000 0.413 174 T N 1.414 115.942 114.554 -0.043 0.000 2.684 174 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 174 T C 1.927 176.636 174.700 0.015 0.000 1.036 174 T CA 1.297 63.379 62.100 -0.031 0.000 1.148 174 T CB -0.402 68.506 68.868 0.067 0.000 0.863 174 T HN 0.133 nan 8.240 nan 0.000 0.436 175 L N 1.248 122.502 121.223 0.051 0.000 2.012 175 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 175 L C 2.715 179.646 176.870 0.102 0.000 1.073 175 L CA 1.903 56.791 54.840 0.079 0.000 0.748 175 L CB -1.045 41.067 42.059 0.088 0.000 0.891 175 L HN 0.269 nan 8.230 nan 0.000 0.431 176 A N -1.571 121.280 122.820 0.053 0.000 1.883 176 A HA -0.336 3.983 4.320 -0.001 0.000 0.217 176 A C 2.311 179.941 177.584 0.078 0.000 1.186 176 A CA 2.000 54.065 52.037 0.047 0.000 0.624 176 A CB -1.036 17.949 19.000 -0.026 0.000 0.822 176 A HN 0.658 nan 8.150 nan 0.000 0.444 177 H N 0.042 119.040 119.070 -0.120 0.000 2.352 177 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 177 H C 2.175 177.423 175.328 -0.133 0.000 1.097 177 H CA 1.863 57.798 56.048 -0.188 0.000 1.311 177 H CB -0.261 29.269 29.762 -0.386 0.000 1.377 177 H HN 0.419 nan 8.280 nan 0.000 0.504 178 R N -0.245 120.204 120.500 -0.085 0.000 2.096 178 R HA -0.204 4.135 4.340 -0.001 0.000 0.240 178 R C 1.651 177.797 176.300 -0.256 0.000 1.139 178 R CA 1.997 58.024 56.100 -0.123 0.000 0.952 178 R CB -0.795 29.431 30.300 -0.122 0.000 0.854 178 R HN 0.425 nan 8.270 nan 0.000 0.436 179 Y N 0.883 121.114 120.300 -0.114 0.000 2.286 179 Y HA 0.013 4.562 4.550 -0.001 0.000 0.293 179 Y C 2.336 178.143 175.900 -0.155 0.000 1.124 179 Y CA 1.127 59.125 58.100 -0.170 0.000 1.178 179 Y CB -0.290 38.080 38.460 -0.149 0.000 1.010 179 Y HN 0.170 nan 8.280 nan 0.000 0.536 180 N N 0.242 118.975 118.700 0.056 0.000 2.166 180 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 180 N C 1.373 176.880 175.510 -0.005 0.000 1.019 180 N CA 1.236 54.307 53.050 0.036 0.000 0.856 180 N CB -0.174 38.360 38.487 0.078 0.000 0.993 180 N HN 0.401 nan 8.380 nan 0.000 0.426 181 E N 0.701 120.868 120.200 -0.055 0.000 2.427 181 E HA -0.048 4.301 4.350 -0.001 0.000 0.196 181 E C -0.124 176.406 176.600 -0.116 0.000 1.028 181 E CA 0.162 56.526 56.400 -0.059 0.000 0.864 181 E CB -0.195 29.444 29.700 -0.102 0.000 0.813 181 E HN 0.261 nan 8.360 nan 0.000 0.514 182 D N 0.921 121.131 120.400 -0.317 0.000 2.339 182 D HA -0.019 4.620 4.640 -0.001 0.000 0.256 182 D C 0.993 177.138 176.300 -0.259 0.000 1.214 182 D CA -0.013 53.662 54.000 -0.542 0.000 0.877 182 D CB 0.866 41.216 40.800 -0.751 0.000 1.111 182 D HN -0.113 nan 8.370 nan 0.000 0.478 183 S N 3.544 119.158 115.700 -0.144 0.000 2.571 183 S HA -0.131 4.338 4.470 -0.001 0.000 0.245 183 S C 1.232 175.740 174.600 -0.154 0.000 0.976 183 S CA 0.575 58.724 58.200 -0.085 0.000 0.954 183 S CB -0.041 63.159 63.200 -0.002 0.000 0.756 183 S HN 0.494 nan 8.310 nan 0.000 0.535 184 R N 0.657 121.023 120.500 -0.222 0.000 2.335 184 R HA 0.314 4.653 4.340 -0.001 0.000 0.210 184 R C 0.260 176.325 176.300 -0.392 0.000 0.892 184 R CA 0.177 56.129 56.100 -0.246 0.000 1.048 184 R CB 0.220 30.442 30.300 -0.131 0.000 1.067 184 R HN 0.505 nan 8.270 nan 0.000 0.524 185 D N 0.145 120.323 120.400 -0.370 0.000 2.225 185 D HA 0.057 4.696 4.640 -0.001 0.000 0.249 185 D C -0.448 175.597 176.300 -0.426 0.000 1.052 185 D CA -0.135 53.694 54.000 -0.285 0.000 0.909 185 D CB 0.921 41.671 40.800 -0.084 0.000 1.186 185 D HN 0.263 nan 8.370 nan 0.000 0.431 186 H N 0.829 119.904 119.070 0.009 0.000 2.907 186 H HA 0.323 4.878 4.556 -0.001 0.000 0.233 186 H C 0.423 175.752 175.328 0.002 0.000 1.285 186 H CA -0.486 55.566 56.048 0.007 0.000 0.981 186 H CB 1.292 31.059 29.762 0.008 0.000 2.255 186 H HN 0.437 nan 8.280 nan 0.000 0.601 187 G N 0.530 109.374 108.800 0.074 0.000 4.331 187 G HA2 0.007 3.967 3.960 -0.001 0.000 0.299 187 G HA3 0.007 3.967 3.960 -0.001 0.000 0.299 187 G C 1.034 175.934 174.900 0.000 0.000 1.158 187 G CA -0.318 44.800 45.100 0.030 0.000 0.916 187 G HN 0.189 nan 8.290 nan 0.000 0.553 188 K N 0.777 121.192 120.400 0.026 0.000 2.009 188 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 188 K C 2.327 178.931 176.600 0.007 0.000 1.049 188 K CA 1.536 57.834 56.287 0.018 0.000 0.929 188 K CB 0.056 32.580 32.500 0.040 0.000 0.714 188 K HN 0.139 nan 8.250 nan 0.000 0.440 189 K N 1.116 121.525 120.400 0.016 0.000 2.089 189 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 189 K C 1.799 178.398 176.600 -0.001 0.000 1.048 189 K CA 1.614 57.908 56.287 0.012 0.000 0.926 189 K CB -0.170 32.339 32.500 0.015 0.000 0.714 189 K HN 0.215 nan 8.250 nan 0.000 0.448 190 E N 0.460 120.653 120.200 -0.013 0.000 2.510 190 E HA -0.127 4.222 4.350 -0.001 0.000 0.202 190 E C 1.307 177.876 176.600 -0.051 0.000 1.072 190 E CA 0.741 57.123 56.400 -0.030 0.000 0.883 190 E CB 0.109 29.784 29.700 -0.041 0.000 0.818 190 E HN 0.377 nan 8.360 nan 0.000 0.548 191 R N -1.258 119.215 120.500 -0.044 0.000 2.276 191 R HA 0.194 4.534 4.340 -0.001 0.000 0.195 191 R C 2.144 178.431 176.300 -0.021 0.000 0.908 191 R CA -0.236 55.833 56.100 -0.051 0.000 1.083 191 R CB -0.098 30.162 30.300 -0.067 0.000 1.182 191 R HN 0.053 nan 8.270 nan 0.000 0.608 192 M N 1.689 121.287 119.600 -0.003 0.000 2.151 192 M HA -0.195 4.285 4.480 -0.001 0.000 0.256 192 M C 2.518 178.841 176.300 0.038 0.000 1.072 192 M CA 2.192 57.504 55.300 0.021 0.000 1.090 192 M CB -1.327 31.294 32.600 0.035 0.000 1.294 192 M HN 0.210 nan 8.290 nan 0.000 0.415 193 A N -0.245 122.594 122.820 0.033 0.000 1.929 193 A HA -0.257 4.063 4.320 -0.001 0.000 0.221 193 A C 2.169 179.784 177.584 0.051 0.000 1.211 193 A CA 2.020 54.083 52.037 0.043 0.000 0.657 193 A CB -0.770 18.246 19.000 0.026 0.000 0.827 193 A HN 0.618 nan 8.150 nan 0.000 0.462 194 Q N -0.920 118.898 119.800 0.029 0.000 2.187 194 Q HA 0.064 4.404 4.340 -0.001 0.000 0.199 194 Q C 2.157 178.181 176.000 0.040 0.000 0.957 194 Q CA 0.908 56.729 55.803 0.031 0.000 0.857 194 Q CB -0.178 28.559 28.738 -0.002 0.000 0.929 194 Q HN 0.772 nan 8.270 nan 0.000 0.453 195 L N 0.630 121.864 121.223 0.018 0.000 2.179 195 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 195 L C 1.354 178.244 176.870 0.035 0.000 1.096 195 L CA 0.513 55.344 54.840 -0.014 0.000 0.779 195 L CB -0.293 41.725 42.059 -0.068 0.000 0.922 195 L HN 0.108 nan 8.230 nan 0.000 0.443 196 N N -0.220 118.559 118.700 0.131 0.000 2.521 196 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 196 N C 0.873 176.588 175.510 0.342 0.000 1.146 196 N CA 0.178 53.407 53.050 0.300 0.000 0.893 196 N CB 0.041 38.681 38.487 0.256 0.000 0.975 196 N HN 0.123 nan 8.380 nan 0.000 0.451 197 S N 0.013 115.855 115.700 0.236 0.000 2.624 197 S HA 0.039 4.508 4.470 -0.001 0.000 0.263 197 S C 1.300 176.058 174.600 0.263 0.000 1.287 197 S CA -0.323 58.002 58.200 0.209 0.000 0.990 197 S CB 1.359 64.648 63.200 0.148 0.000 0.950 197 S HN 0.093 nan 8.310 nan 0.000 0.561 198 Q N 1.115 121.029 119.800 0.190 0.000 2.297 198 Q HA 0.118 4.457 4.340 -0.001 0.000 0.204 198 Q C 0.958 177.056 176.000 0.163 0.000 0.962 198 Q CA 1.503 57.406 55.803 0.167 0.000 0.879 198 Q CB -0.079 28.717 28.738 0.096 0.000 0.947 198 Q HN 0.648 nan 8.270 nan 0.000 0.462 199 N N -0.480 118.333 118.700 0.189 0.000 2.280 199 N HA 0.117 4.856 4.740 -0.001 0.000 0.192 199 N C 0.273 175.997 175.510 0.358 0.000 1.109 199 N CA 0.655 53.864 53.050 0.264 0.000 0.855 199 N CB 0.688 39.318 38.487 0.240 0.000 0.974 199 N HN 0.266 nan 8.380 nan 0.000 0.482 200 G N 0.230 109.179 108.800 0.249 0.000 2.882 200 G HA2 0.205 4.165 3.960 -0.001 0.000 0.164 200 G HA3 0.205 4.165 3.960 -0.001 0.000 0.164 200 G C 1.421 176.392 174.900 0.120 0.000 1.429 200 G CA 0.287 45.493 45.100 0.176 0.000 1.059 200 G HN -0.006 nan 8.290 nan 0.000 0.581 201 V N -2.478 117.341 119.914 -0.159 0.000 2.282 201 V HA -0.222 3.897 4.120 -0.001 0.000 0.249 201 V C 2.270 178.151 176.094 -0.355 0.000 1.057 201 V CA 2.142 64.208 62.300 -0.391 0.000 1.032 201 V CB -1.370 29.927 31.823 -0.877 0.000 0.645 201 V HN 0.654 nan 8.190 nan 0.000 0.447 202 W N 0.532 121.822 121.300 -0.017 0.000 2.747 202 W HA 0.093 4.752 4.660 -0.001 0.000 0.244 202 W C 2.684 179.128 176.519 -0.125 0.000 1.270 202 W CA 0.692 58.001 57.345 -0.061 0.000 1.333 202 W CB -0.488 28.948 29.460 -0.041 0.000 1.139 202 W HN 0.284 nan 8.180 nan 0.000 0.662 203 S N -0.670 114.987 115.700 -0.072 0.000 2.575 203 S HA 0.011 4.480 4.470 -0.001 0.000 0.215 203 S C 0.678 174.954 174.600 -0.541 0.000 0.966 203 S CA -0.420 57.577 58.200 -0.338 0.000 0.911 203 S CB -0.348 62.509 63.200 -0.571 0.000 0.780 203 S HN 0.210 nan 8.310 nan 0.000 0.514 204 C N 3.111 122.186 119.300 -0.376 0.000 2.347 204 C HA 0.666 5.125 4.460 -0.001 0.000 0.353 204 C C 1.529 176.483 174.990 -0.061 0.000 1.273 204 C CA -0.002 58.874 59.018 -0.237 0.000 1.861 204 C CB 0.130 27.802 27.740 -0.113 0.000 2.420 204 C HN 0.559 nan 8.230 nan 0.000 0.542 205 T N 2.617 117.167 114.554 -0.006 0.000 3.243 205 T HA 0.220 4.569 4.350 -0.001 0.000 0.264 205 T C 0.574 175.394 174.700 0.200 0.000 1.000 205 T CA -0.309 61.837 62.100 0.078 0.000 0.901 205 T CB -0.791 68.102 68.868 0.042 0.000 1.083 205 T HN 1.084 nan 8.240 nan 0.000 0.559 206 F N 0.863 120.816 119.950 0.005 0.000 3.004 206 F HA -0.314 4.212 4.527 -0.001 0.000 0.264 206 F C 0.878 176.700 175.800 0.037 0.000 0.979 206 F CA -0.557 57.458 58.000 0.024 0.000 0.896 206 F CB -1.280 37.733 39.000 0.022 0.000 0.813 206 F HN 0.159 nan 8.300 nan 0.000 0.804 207 V N 0.666 120.763 119.914 0.305 0.000 2.332 207 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 207 V C 2.149 178.397 176.094 0.256 0.000 1.055 207 V CA 2.513 64.931 62.300 0.197 0.000 1.038 207 V CB -0.870 31.046 31.823 0.155 0.000 0.651 207 V HN 1.087 nan 8.190 nan 0.000 0.450 208 G N -2.095 106.943 108.800 0.396 0.000 2.179 208 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.260 208 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.260 208 G C 0.675 175.765 174.900 0.316 0.000 0.977 208 G CA 0.607 45.955 45.100 0.414 0.000 0.641 208 G HN 0.491 nan 8.290 nan 0.000 0.533 209 Y N 1.310 121.685 120.300 0.125 0.000 2.373 209 Y HA -0.047 4.502 4.550 -0.001 0.000 0.293 209 Y C 2.983 178.930 175.900 0.078 0.000 1.129 209 Y CA 1.620 59.773 58.100 0.088 0.000 1.226 209 Y CB -0.706 37.798 38.460 0.073 0.000 1.000 209 Y HN 0.769 nan 8.280 nan 0.000 0.549 210 C N -1.709 117.653 119.300 0.105 0.000 2.386 210 C HA -0.195 4.264 4.460 -0.001 0.000 0.279 210 C C 2.793 177.759 174.990 -0.040 0.000 1.208 210 C CA 1.326 60.338 59.018 -0.011 0.000 1.747 210 C CB -1.481 26.270 27.740 0.017 0.000 2.046 210 C HN 0.462 nan 8.230 nan 0.000 0.453 211 S N 1.145 116.868 115.700 0.040 0.000 2.387 211 S HA -0.231 4.238 4.470 -0.001 0.000 0.230 211 S C 1.871 176.473 174.600 0.004 0.000 1.035 211 S CA 2.136 60.366 58.200 0.050 0.000 1.014 211 S CB -0.600 62.672 63.200 0.122 0.000 0.836 211 S HN 0.798 nan 8.310 nan 0.000 0.466 212 E N 1.116 121.305 120.200 -0.017 0.000 2.110 212 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 212 E C 1.803 178.301 176.600 -0.169 0.000 0.988 212 E CA 1.452 57.822 56.400 -0.050 0.000 0.804 212 E CB -0.093 29.625 29.700 0.030 0.000 0.745 212 E HN 0.481 nan 8.360 nan 0.000 0.458 213 V N -1.865 117.865 119.914 -0.308 0.000 3.644 213 V HA 0.220 4.339 4.120 -0.001 0.000 0.267 213 V C 1.217 177.201 176.094 -0.184 0.000 1.277 213 V CA -0.006 62.125 62.300 -0.282 0.000 1.096 213 V CB -0.801 30.777 31.823 -0.408 0.000 0.828 213 V HN 0.308 nan 8.190 nan 0.000 0.446 214 C N 5.500 124.707 119.300 -0.155 0.000 2.616 214 C HA 0.269 4.728 4.460 -0.001 0.000 0.402 214 C C 0.328 175.158 174.990 -0.266 0.000 1.436 214 C CA -0.408 58.519 59.018 -0.151 0.000 1.521 214 C CB 0.150 27.834 27.740 -0.094 0.000 2.413 214 C HN 0.575 nan 8.230 nan 0.000 0.617 215 P HA -0.070 nan 4.420 nan 0.000 0.234 215 P C 0.608 177.683 177.300 -0.375 0.000 1.167 215 P CA 1.349 64.291 63.100 -0.262 0.000 0.763 215 P CB 0.038 31.662 31.700 -0.126 0.000 0.835 216 K N -1.019 119.193 120.400 -0.313 0.000 2.414 216 K HA 0.085 4.404 4.320 -0.001 0.000 0.204 216 K C -0.221 176.321 176.600 -0.097 0.000 1.026 216 K CA -0.321 55.865 56.287 -0.168 0.000 1.108 216 K CB -0.437 32.042 32.500 -0.034 0.000 0.855 216 K HN 0.263 nan 8.250 nan 0.000 0.517 217 H N -0.850 118.217 119.070 -0.005 0.000 2.592 217 H HA -0.118 4.437 4.556 -0.001 0.000 0.323 217 H C 0.997 176.310 175.328 -0.025 0.000 1.117 217 H CA 0.310 56.349 56.048 -0.015 0.000 1.120 217 H CB -2.338 27.405 29.762 -0.031 0.000 1.561 217 H HN -0.066 nan 8.280 nan 0.000 0.409 218 V N -0.771 119.172 119.914 0.049 0.000 2.725 218 V HA -0.089 4.030 4.120 -0.001 0.000 0.247 218 V C 1.463 177.620 176.094 0.106 0.000 1.058 218 V CA 1.073 63.415 62.300 0.071 0.000 1.080 218 V CB -0.098 31.801 31.823 0.128 0.000 0.713 218 V HN 0.870 nan 8.190 nan 0.000 0.465 219 D N -0.507 119.964 120.400 0.119 0.000 2.737 219 D HA -0.126 4.513 4.640 -0.001 0.000 0.243 219 D C -0.975 175.478 176.300 0.256 0.000 1.109 219 D CA 0.809 54.904 54.000 0.159 0.000 0.702 219 D CB -0.534 40.337 40.800 0.119 0.000 1.068 219 D HN 0.339 nan 8.370 nan 0.000 0.432 220 P HA -0.268 nan 4.420 nan 0.000 0.214 220 P C 1.507 178.831 177.300 0.040 0.000 1.163 220 P CA 2.320 65.498 63.100 0.130 0.000 0.889 220 P CB -0.227 31.512 31.700 0.065 0.000 0.790 221 A N 0.840 123.664 122.820 0.006 0.000 1.954 221 A HA -0.259 4.060 4.320 -0.001 0.000 0.222 221 A C 2.541 179.982 177.584 -0.238 0.000 1.199 221 A CA 3.030 54.975 52.037 -0.154 0.000 0.657 221 A CB -1.705 17.282 19.000 -0.022 0.000 0.823 221 A HN 0.318 nan 8.150 nan 0.000 0.463 222 A N -0.974 121.855 122.820 0.015 0.000 2.066 222 A HA 0.295 4.614 4.320 -0.001 0.000 0.218 222 A C 2.395 180.005 177.584 0.044 0.000 1.157 222 A CA 1.754 53.844 52.037 0.089 0.000 0.670 222 A CB -0.733 18.438 19.000 0.286 0.000 0.804 222 A HN 1.065 nan 8.150 nan 0.000 0.453 223 A N 0.341 123.144 122.820 -0.028 0.000 1.854 223 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 223 A C 2.066 179.387 177.584 -0.438 0.000 1.192 223 A CA 1.290 53.141 52.037 -0.310 0.000 0.611 223 A CB -0.576 18.187 19.000 -0.395 0.000 0.832 223 A HN 0.452 nan 8.150 nan 0.000 0.442 224 I N -0.136 120.235 120.570 -0.332 0.000 2.091 224 I HA -0.331 3.839 4.170 -0.001 0.000 0.239 224 I C 2.698 178.563 176.117 -0.421 0.000 1.061 224 I CA 1.504 62.587 61.300 -0.363 0.000 1.317 224 I CB -0.574 37.251 38.000 -0.292 0.000 1.031 224 I HN 0.329 nan 8.210 nan 0.000 0.401 225 Q N 0.559 120.109 119.800 -0.415 0.000 2.112 225 Q HA -0.288 4.051 4.340 -0.001 0.000 0.206 225 Q C 2.139 177.984 176.000 -0.259 0.000 0.987 225 Q CA 1.766 57.368 55.803 -0.335 0.000 0.858 225 Q CB -0.584 27.973 28.738 -0.301 0.000 0.905 225 Q HN 0.611 nan 8.270 nan 0.000 0.420 226 Q N -0.447 119.193 119.800 -0.267 0.000 2.167 226 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 226 Q C 2.069 177.840 176.000 -0.382 0.000 0.970 226 Q CA 1.312 56.971 55.803 -0.240 0.000 0.855 226 Q CB -0.340 28.305 28.738 -0.156 0.000 0.911 226 Q HN 0.540 nan 8.270 nan 0.000 0.438 227 G N 0.860 109.328 108.800 -0.553 0.000 2.433 227 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 227 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 227 G C 1.148 175.797 174.900 -0.418 0.000 1.186 227 G CA 0.691 45.488 45.100 -0.505 0.000 0.779 227 G HN 0.209 nan 8.290 nan 0.000 0.543 228 K N -0.062 120.018 120.400 -0.533 0.000 2.089 228 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 228 K C 2.584 179.066 176.600 -0.197 0.000 1.048 228 K CA 1.512 57.382 56.287 -0.695 0.000 0.926 228 K CB -0.385 31.755 32.500 -0.599 0.000 0.714 228 K HN 0.257 nan 8.250 nan 0.000 0.448 229 V N 1.674 121.518 119.914 -0.117 0.000 2.295 229 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 229 V C 2.193 178.303 176.094 0.027 0.000 1.049 229 V CA 1.746 64.047 62.300 0.002 0.000 1.024 229 V CB -0.416 31.404 31.823 -0.005 0.000 0.648 229 V HN 0.284 nan 8.190 nan 0.000 0.447 230 E N 0.146 120.328 120.200 -0.029 0.000 2.072 230 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 230 E C 2.485 179.124 176.600 0.065 0.000 0.985 230 E CA 1.523 57.930 56.400 0.011 0.000 0.801 230 E CB -0.676 29.008 29.700 -0.028 0.000 0.750 230 E HN 0.557 nan 8.360 nan 0.000 0.452 231 S N 0.771 116.504 115.700 0.054 0.000 2.359 231 S HA -0.184 4.285 4.470 -0.001 0.000 0.223 231 S C 2.210 177.016 174.600 0.342 0.000 1.039 231 S CA 1.893 60.215 58.200 0.203 0.000 1.042 231 S CB -0.161 63.146 63.200 0.177 0.000 0.915 231 S HN 0.170 nan 8.310 nan 0.000 0.439 232 S N 1.341 117.257 115.700 0.360 0.000 2.370 232 S HA -0.065 4.405 4.470 -0.001 0.000 0.226 232 S C 1.914 176.643 174.600 0.215 0.000 1.033 232 S CA 1.211 59.576 58.200 0.275 0.000 1.011 232 S CB -0.329 63.006 63.200 0.225 0.000 0.852 232 S HN 0.551 nan 8.310 nan 0.000 0.457 233 K N 0.707 121.205 120.400 0.164 0.000 2.148 233 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 233 K C 1.800 178.487 176.600 0.145 0.000 1.050 233 K CA 1.302 57.668 56.287 0.132 0.000 0.942 233 K CB -0.280 32.276 32.500 0.093 0.000 0.724 233 K HN 0.261 nan 8.250 nan 0.000 0.446 234 D N 0.583 121.081 120.400 0.164 0.000 2.117 234 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 234 D C 1.654 178.059 176.300 0.174 0.000 0.987 234 D CA 0.876 54.964 54.000 0.146 0.000 0.829 234 D CB -0.096 40.793 40.800 0.149 0.000 0.961 234 D HN 0.089 nan 8.370 nan 0.000 0.460 235 F N 0.529 120.521 119.950 0.070 0.000 2.126 235 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 235 F C 2.162 177.975 175.800 0.023 0.000 1.096 235 F CA 1.201 59.225 58.000 0.041 0.000 1.255 235 F CB -0.229 38.788 39.000 0.029 0.000 0.997 235 F HN 0.041 nan 8.300 nan 0.000 0.479 236 L N -0.512 120.896 121.223 0.308 0.000 2.005 236 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 236 L C 2.283 179.194 176.870 0.069 0.000 1.072 236 L CA 1.379 56.328 54.840 0.181 0.000 0.744 236 L CB -0.542 41.607 42.059 0.150 0.000 0.895 236 L HN 0.078 nan 8.230 nan 0.000 0.433 237 I N 0.850 121.459 120.570 0.065 0.000 2.185 237 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 237 I C 2.716 178.830 176.117 -0.006 0.000 1.088 237 I CA 1.735 63.054 61.300 0.031 0.000 1.347 237 I CB -0.946 37.078 38.000 0.040 0.000 1.041 237 I HN 0.371 nan 8.210 nan 0.000 0.415 238 A N -1.198 121.601 122.820 -0.034 0.000 1.969 238 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 238 A C 2.401 179.910 177.584 -0.126 0.000 1.169 238 A CA 2.269 54.250 52.037 -0.092 0.000 0.635 238 A CB -1.050 17.862 19.000 -0.148 0.000 0.810 238 A HN 0.431 nan 8.150 nan 0.000 0.445 239 T N 0.271 114.743 114.554 -0.136 0.000 2.904 239 T HA 0.051 4.400 4.350 -0.001 0.000 0.267 239 T C 1.316 175.985 174.700 -0.052 0.000 1.059 239 T CA 1.138 63.168 62.100 -0.117 0.000 1.137 239 T CB -0.255 68.562 68.868 -0.086 0.000 0.879 239 T HN 0.408 nan 8.240 nan 0.000 0.467 240 L N 0.916 122.124 121.223 -0.026 0.000 2.629 240 L HA 0.332 4.672 4.340 -0.001 0.000 0.230 240 L C 1.911 178.772 176.870 -0.014 0.000 1.151 240 L CA 0.223 55.056 54.840 -0.011 0.000 0.924 240 L CB -0.228 41.833 42.059 0.004 0.000 1.137 240 L HN 0.124 nan 8.230 nan 0.000 0.457 241 K N 0.984 121.369 120.400 -0.025 0.000 2.361 241 K HA 0.139 4.458 4.320 -0.001 0.000 0.194 241 K C -0.824 175.762 176.600 -0.024 0.000 1.032 241 K CA 0.179 56.453 56.287 -0.022 0.000 1.048 241 K CB -0.216 32.268 32.500 -0.026 0.000 0.842 241 K HN 0.083 nan 8.250 nan 0.000 0.526 242 P HA 0.177 nan 4.420 nan 0.000 0.236 242 P C -0.865 176.424 177.300 -0.019 0.000 1.174 242 P CA 0.109 63.194 63.100 -0.025 0.000 0.840 242 P CB 0.398 32.078 31.700 -0.032 0.000 0.947 243 R N 0.000 120.489 120.500 -0.019 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535